2,6-dichloro-4-(N-methylsulfanyl-N-pyrrolidine-1-carbothioyl)pyridine

• ChemBase ID: 84379
• Molecular Formular: C11H12Cl2N2S2
• Molecular Mass: 307.26238
• Monoisotopic Mass: 305.98189575
• SMILES: n1c(cc(cc1Cl)CSC(=S)N1CCCC1)Cl
• Canonical SMILES: S=C(N1CCCC1)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H12Cl2N2S2/c12-9-5-8(6-10(13)14-9)7-17-11(16)15-3-1-2-4-15/h5-6H,1-4,7H2
• InChIKey: XIXPWNLQUBLKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(N-methylsulfanyl-N-pyrrolidine-1-carbothioyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(N-methylsulfanyl-N-pyrrolidine-1-carbothioyl)pyridine
• Synonyms: (2,6-dichloro-4-pyridyl)methyl pyrrolidine-1-carbodithioate

Database IDs

• MDL Number: MFCD00125134
• PubChem SID: 162071495
• PubChem CID: 2781994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.138118
• LogD (pH = 7.4): 4.138118
• Log P: 4.138118
• Molar Refractivity: 81.9476 cm^3
• Polarizability: 31.28466 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true